| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1([C@H]2CC=C([C@@H]1C2)/C=N/n3c(nnc3[S-])c4ccccc4)C |
| Molar mass | 323.13304 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.74295 |
| Number of basis functions | 387 |
| Zero Point Vibrational Energy | 0.365885 |
| InChI | InChI=1/C18H20N4S/c1-18(2)14-9-8-13(15(18)10-14)11-19-22-16(20-21-17(22)23)12-6-4-3-5-7-12/h3-8,11,14-15H,9-10H2,1-2H3,(H,21,23)/b19-11+/t14-,15-/m0/s1/f/h23H |
| Number of occupied orbitals | 86 |
| Energy at 0K | -1307.561737 |
| Input SMILES | [S-]c1nnc(n1/N=C/C1=CC[C@H]2C[C@@H]1C2(C)C)c1ccccc1 |
| Number of orbitals | 387 |
| Number of virtual orbitals | 301 |
| Standard InChI | InChI=1S/C18H20N4S/c1-18(2)14-9-8-13(15(18)10-14)11-19-22-16(20-21-17(22)23)12-6-4-3-5-7-12/h3-8,11,14-15H,9-10H2,1-2H3,(H,21,23)/b19-11+/t14-,15-/m0/s1 |
| Total Energy | -1307.542983 |
| Entropy | 2.338990D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1307.542039 |
| Standard InChI Key | InChIKey=DPXSCJUBZQQFJX-WTQAEKLLSA-N |
| Final Isomeric SMILES | CC1(C)[C@H]2CC=C(/C=N/N3[C](S)[N][N][C]3[C]4[CH][CH][CH][CH][CH]4)[C@@H]1C2 |
| SMILES | S[C]1[N][N][C](N1/N=C/C1=CC[C@H]2C[C@@H]1C2(C)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1307.611776 |
| Thermal correction to Energy | 0.38464 |
| Thermal correction to Enthalpy | 0.385584 |
| Thermal correction to Gibbs energy | 0.315846 |
